Accelerating applications of metal-organic frameworks for gas adsorption and separation by computational screening of materials
The selection of metal-organic frameworks (MOFs) for gas adsorption and separation has become a significant challenge over the past decade because of the large number of new structures reported every year. We applied a multiscale computational approach to screen existing MOFs for CO(2)/N(2) separati...
| Veröffentlicht in: | Langmuir : the ACS journal of surfaces and colloids. - 1992. - 28(2012), 40 vom: 09. Okt., Seite 14114-28 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2012
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| Zugriff auf das übergeordnete Werk: | Langmuir : the ACS journal of surfaces and colloids |
| Schlagworte: | Journal Article |
| Zusammenfassung: | The selection of metal-organic frameworks (MOFs) for gas adsorption and separation has become a significant challenge over the past decade because of the large number of new structures reported every year. We applied a multiscale computational approach to screen existing MOFs for CO(2)/N(2) separation. Pore characteristics of 1163 MOFs were analyzed by the method developed by Haldoupis, Nair, and Sholl (Haldoupis, E.; Nair, S.; Sholl, D. S. J. Am. Chem. Soc.2010, 132, 7528) using a simple steric model. On the basis of the pore size analysis, 359 MOFs were examined by classical molecular simulations. Adsorption and diffusion properties were computed using grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations, respectively. These molecular simulations were used to assess which materials hold the greatest promise as membrane materials for CO(2)/N(2) separations. Finally, density functional theory (DFT) calculations were performed to provide preliminary information on the dynamic framework motion of selected MOFs |
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| Beschreibung: | Date Completed 26.02.2013 Date Revised 09.10.2012 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1520-5827 |
| DOI: | 10.1021/la301915s |